We present a simple model to describe the induction of magnetic behavior on gold clusters upon chemisorption of one organic molecule with different chemical linkers. In particular, we address the problem of stability of the lowest-lying singlet and show that for some linkers there exists a spin symmetry-breaking that lowers the energy and leads to preferential spin density localization on the gold atoms neighboring the chemisorption site. The model is basically an adaptation of Stoner model for itinerant electron ferromagnetism to finite clusters and it may have important implications for our understanding of surface magnetism in larger nanosystems and its relevance to electronic transport in electrode-molecule interfaces.
Citation: Journal of Physical Chemistry B
Issue: No. 2
Pub Type: Journals
DFT, ferromagnetism, Finite Pertubation Theroy, nanoparticles, spin density localization, spin-symmetry breaking, Stoner